Contreras, ML , Alvarez, J , MERCHAN RIVEROS, MARIA CAMILA, Arias, G , Rozas, R

No

J. Chem. Inf. Comput. Sci.

Article

Científica

1

0

3.009

01/07/2001

000170095200011

10.1021/ci0003395

A new stereoisomer generation system named CAMGEC2 for generation of stereoisomers containing isolated and spiro cycles with one or more descriptors among R, S, Z, E, M, and P is developed using Graph Theory. It includes new approaches for symmetry analysis, cycle detection processes in molecular graphs in a modular way, and also an extension of the N_tuple format for linear representation of molecular graphs that keeps graph topographical information.

• MARIA CAMILA MERCHAN RIVEROS